6-ethyl-N-methyl-2-(morpholin-4-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 702578
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: n1c(nc(cc1N(Cc1nc(on1)C(C)C)C)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C17H26N6O2/c1-5-13-10-15(20-17(18-13)23-6-8-24-9-7-23)22(4)11-14-19-16(12(2)3)25-21-14/h10,12H,5-9,11H2,1-4H3
• InChIKey: GZGKNHBUEIDUFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-methyl-2-(morpholin-4-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(morpholin-4-yl)pyrimidin-4-amine
• 别名: 6-ethyl-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.0220258
• LogD (pH = 7.4): 3.333097
• Log P: 3.6252158
• 摩尔折射率: 98.5134 cm^3
• 极化性: 35.62815 Å^3
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.86
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 6